Ab initio studies of Nb doping effect on the formation of oxygen vacancy in rutile TiO2

Journal of Physics and Chemistry of Solids

Volumn 73, Issue 1, 2012, Pages 84-93

  Wang, Xu ^a   Wang, Fu He ^a   Shang, Jia Xiang ^b   Zhou, Yun Song ^a  

^a CAPITAL NORMAL UNIVERSITY   (China)

^b BEIHANG UNIVERSITY   (China)

Author keywords

A. Intermetallic compounds; A. Oxides; C. Ab initio calculation; D. Defects; D. Electronic structure

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO STUDY; DENSITY-FUNCTIONAL CALCULATIONS; DOPING CONCENTRATION; EXCESS ELECTRONS; FORMATION ENERGIES; NB DOPING; RUTILE TIO;

CALCULATIONS; ELECTRONIC STRUCTURE; INTERMETALLICS; NIOBIUM COMPOUNDS; OXIDE MINERALS; OXYGEN; SODIUM COMPOUNDS; TITANIUM COMPOUNDS; TITANIUM DIOXIDE;

OXYGEN VACANCIES;

EID: 81155131281     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2011.09.029     Document Type: Article

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